data_TXX
# 
_chem_comp.id                                    TXX 
_chem_comp.name                                  Thiostrepton 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C72 H85 N19 O18 S5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1664.887 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TXX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CF5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TXX C1   C1   C 0 1 Y N N 121.117 78.886 118.907 -1.640  -0.172 -3.772 C1   TXX 1   
TXX N1   N1   N 0 1 Y N N 121.490 79.382 117.757 -2.327  -0.957 -3.013 N1   TXX 2   
TXX S1   S1   S 0 1 Y N N 119.376 78.742 119.009 -1.719  -0.680 -5.387 S1   TXX 3   
TXX C2   C2   C 0 1 Y N N 120.462 79.652 116.911 -2.952  -1.964 -3.632 C2   TXX 4   
TXX C3   C3   C 0 1 Y N N 119.184 79.404 117.502 -2.740  -1.991 -4.963 C3   TXX 5   
TXX C4   C4   C 0 1 N N N 120.687 80.209 115.618 -3.781  -2.891 -2.859 C4   TXX 6   
TXX O1   O1   O 0 1 N N N 119.739 80.716 114.919 -3.816  -2.727 -1.654 O1   TXX 7   
TXX N2   N2   N 0 1 N N N 121.914 80.125 115.129 -4.495  -3.902 -3.368 N2   TXX 8   
TXX C5   C5   C 0 1 N N S 122.304 80.706 113.878 -5.347  -4.683 -2.462 C5   TXX 9   
TXX C6   C6   C 0 1 N N N 123.462 79.918 113.321 -4.703  -5.990 -2.107 C6   TXX 10  
TXX O2   O2   O 0 1 N N N 123.973 79.008 113.955 -4.546  -6.797 -2.999 O2   TXX 11  
TXX C7   C7   C 0 1 N N R 122.630 82.179 114.106 -6.684  -4.960 -3.157 C7   TXX 12  
TXX O3   O3   O 0 1 N N N 122.593 82.835 112.807 -6.448  -5.653 -4.385 O3   TXX 13  
TXX C8   C8   C 0 1 N N N 124.052 82.414 114.766 -7.394  -3.636 -3.446 C8   TXX 14  
TXX C9   C9   C 0 1 N N N 124.993 78.419 111.016 -4.752  -8.559 -1.014 C9   TXX 15  
TXX C10  C10  C 0 1 N N N 123.903 77.396 111.362 -5.974  -8.284 -1.851 C10  TXX 16  
TXX C11  C11  C 0 1 N N N 124.968 79.695 111.374 -4.118  -7.554 -0.410 C11  TXX 17  
TXX N3   N3   N 0 1 N N N 123.857 80.338 112.098 -4.265  -6.227 -0.845 N3   TXX 18  
TXX S2   S2   S 0 1 N N N 127.227 79.973 109.851 -3.094  -9.535 1.390  S2   TXX 19  
TXX C12  C12  C 0 1 N N N 128.197 81.473 110.120 -2.039  -9.068 2.804  C12  TXX 20  
TXX O4   O4   O 0 1 N N N 128.814 84.125 110.928 -1.763  -7.343 4.728  O4   TXX 21  
TXX C13  C13  C 0 1 N N N 126.033 80.570 110.985 -3.261  -7.892 0.744  C13  TXX 22  
TXX C14  C14  C 0 1 N N N 127.840 83.604 111.398 -1.565  -6.784 3.670  C14  TXX 23  
TXX N4   N4   N 0 1 N N N 126.098 81.813 111.330 -2.535  -7.080 1.435  N4   TXX 24  
TXX C15  C15  C 0 1 N N S 127.171 82.502 110.606 -1.649  -7.620 2.448  C15  TXX 25  
TXX C16  C16  C 0 1 N N S 127.812 85.106 113.318 -0.656  -4.937 4.942  C16  TXX 26  
TXX N5   N5   N 0 1 N N N 127.225 84.033 112.494 -1.234  -5.486 3.720  N5   TXX 27  
TXX C17  C17  C 0 1 N N S 126.771 86.225 113.607 0.871   -5.039 4.857  C17  TXX 28  
TXX C18  C18  C 0 1 N N N 127.328 87.193 114.602 1.357   -4.361 3.574  C18  TXX 29  
TXX O5   O5   O 0 1 N N N 125.569 85.641 114.081 1.257   -6.415 4.844  O5   TXX 30  
TXX C19  C19  C 0 1 N N R 126.400 86.919 112.266 1.497   -4.345 6.069  C19  TXX 31  
TXX C20  C20  C 0 1 N N N 125.345 88.024 112.379 1.118   -5.104 7.342  C20  TXX 32  
TXX O6   O6   O 0 1 N N N 127.638 87.431 111.720 2.919   -4.331 5.928  O6   TXX 33  
TXX C21  C21  C 0 1 Y N N 128.343 84.492 114.606 -1.023  -3.494 5.161  C21  TXX 34  
TXX N6   N6   N 0 1 Y N N 127.643 83.942 115.524 -0.705  -2.503 4.407  N6   TXX 35  
TXX S3   S3   S 0 1 Y N N 130.075 84.353 114.819 -1.945  -2.949 6.494  S3   TXX 36  
TXX C22  C22  C 0 1 Y N N 128.427 83.400 116.456 -1.085  -1.294 4.823  C22  TXX 37  
TXX C23  C23  C 0 1 Y N N 129.828 83.534 116.270 -1.803  -1.329 5.981  C23  TXX 38  
TXX C24  C24  C 0 1 N N N 127.870 82.750 117.656 -0.801  -0.013 4.185  C24  TXX 39  
TXX O7   O7   O 0 1 N N N 128.587 82.140 118.474 -1.024  0.976  4.861  O7   TXX 40  
TXX C25  C25  C 0 1 Y N N 124.207 78.987 118.845 -0.790  1.961  -0.832 C25  TXX 41  
TXX N7   N7   N 0 1 Y N N 124.512 80.235 119.370 -0.712  1.409  0.368  N7   TXX 42  
TXX C26  C26  C 0 1 Y N N 124.770 78.746 117.639 -0.063  3.068  -0.973 C26  TXX 43  
TXX C27  C27  C 0 1 Y N N 125.272 80.892 118.558 0.024   1.991  1.247  C27  TXX 44  
TXX S4   S4   S 0 1 Y N N 125.667 80.092 117.100 0.754   3.381  0.556  S4   TXX 45  
TXX C28  C28  C 0 1 N N S 125.819 82.289 118.868 0.216   1.544  2.668  C28  TXX 46  
TXX N8   N8   N 0 1 N N N 126.518 82.865 117.750 -0.360  0.213  2.936  N8   TXX 47  
TXX C29  C29  C 0 1 N N R 124.724 83.208 119.392 1.684   1.506  3.067  C29  TXX 48  
TXX C30  C30  C 0 1 N N N 125.298 84.532 119.947 2.270   0.138  2.697  C30  TXX 49  
TXX O8   O8   O 0 1 N N N 123.844 83.597 118.266 2.481   2.520  2.479  O8   TXX 50  
TXX O9   O9   O 0 1 N N N 122.112 82.389 119.068 2.428   4.244  3.839  O9   TXX 51  
TXX C31  C31  C 0 1 N N N 122.580 83.187 118.284 3.061   3.526  3.104  C31  TXX 52  
TXX C32  C32  C 0 1 Y N N 121.780 83.847 117.206 4.515   3.749  2.973  C32  TXX 53  
TXX N9   N9   N 0 1 Y N N 122.362 84.791 116.453 5.230   2.785  2.398  N9   TXX 54  
TXX C33  C33  C 0 1 Y N N 120.443 83.406 117.048 5.115   4.915  3.437  C33  TXX 55  
TXX C34  C34  C 0 1 Y N N 121.595 85.341 115.459 6.524   2.896  2.234  C34  TXX 56  
TXX C35  C35  C 0 1 N N S 122.334 86.251 114.549 7.309   1.778  1.584  C35  TXX 57  
TXX O10  O10  O 0 1 N N N 122.921 85.507 113.494 6.399   0.983  0.829  O10  TXX 58  
TXX C36  C36  C 0 1 Y N N 119.699 83.960 116.072 6.485   5.068  3.273  C36  TXX 59  
TXX O11  O11  O 0 1 N N N 117.984 82.309 116.416 6.203   7.392  3.795  O11  TXX 60  
TXX C37  C37  C 0 1 Y N N 120.265 84.957 115.211 7.202   4.048  2.651  C37  TXX 61  
TXX C38  C38  C 0 1 N N S 118.208 83.524 115.907 7.156   6.328  3.759  C38  TXX 62  
TXX C39  C39  C 0 1 N N R 121.381 87.312 113.857 8.368   2.383  0.675  C39  TXX 63  
TXX C40  C40  C 0 1 N N N 117.294 84.583 116.503 7.716   6.097  5.164  C40  TXX 64  
TXX C41  C41  C 0 1 N N N 119.603 85.603 114.073 8.644   4.165  2.372  C41  TXX 65  
TXX C42  C42  C 0 1 N N N 120.072 86.644 113.467 9.192   3.381  1.455  C42  TXX 66  
TXX N10  N10  N 0 1 N N N 121.026 88.407 114.817 9.294   1.335  0.170  N10  TXX 67  
TXX C43  C43  C 0 1 N N S 122.206 89.200 115.233 8.636   0.506  -0.885 C43  TXX 68  
TXX C44  C44  C 0 1 N N N 122.600 88.891 116.657 9.670   -0.452 -1.416 C44  TXX 69  
TXX O12  O12  O 0 1 N N N 123.668 89.256 117.134 10.738  -0.495 -0.818 O12  TXX 70  
TXX C45  C45  C 0 1 N N S 122.055 90.724 115.042 8.153   1.400  -2.023 C45  TXX 71  
TXX C46  C46  C 0 1 N N N 120.813 91.207 115.749 7.364   0.562  -3.030 C46  TXX 72  
TXX C47  C47  C 0 1 N N N 122.083 91.086 113.550 9.358   2.034  -2.720 C47  TXX 73  
TXX C48  C48  C 0 1 N N N 120.780 92.801 115.966 6.306   1.438  -3.706 C48  TXX 74  
TXX N11  N11  N 0 1 N N N 121.707 88.135 117.364 9.540   -1.236 -2.457 N11  TXX 75  
TXX C49  C49  C 0 1 N N S 121.988 87.684 118.689 8.527   -2.134 -2.927 C49  TXX 76  
TXX C50  C50  C 0 1 N N N 120.822 86.647 119.005 7.758   -1.582 -4.095 C50  TXX 77  
TXX O13  O13  O 0 1 N N N 119.814 86.615 118.394 8.396   -1.292 -5.100 O13  TXX 78  
TXX C51  C51  C 0 1 N N N 121.807 88.809 119.748 7.599   -2.546 -1.790 C51  TXX 79  
TXX N12  N12  N 0 1 N N N 121.161 85.832 120.069 6.440   -1.380 -4.075 N12  TXX 80  
TXX C52  C52  C 0 1 N N N 120.387 84.744 120.549 5.597   -1.339 -5.188 C52  TXX 81  
TXX C53  C53  C 0 1 N N N 119.108 84.532 120.288 6.002   -1.795 -6.373 C53  TXX 82  
TXX C54  C54  C 0 1 N N N 121.286 83.913 121.386 4.248   -0.767 -5.070 C54  TXX 83  
TXX O14  O14  O 0 1 N N N 122.483 84.243 121.567 3.605   -0.654 -6.099 O14  TXX 84  
TXX N13  N13  N 0 1 N N N 120.793 82.749 121.858 3.695   -0.412 -3.919 N13  TXX 85  
TXX C55  C55  C 0 1 N N S 121.671 81.690 122.353 2.862   0.733  -3.649 C55  TXX 86  
TXX C56  C56  C 0 1 N N N 121.227 80.400 121.623 1.404   0.560  -3.935 C56  TXX 87  
TXX O15  O15  O 0 1 N N N 120.093 80.000 121.703 1.047   0.283  -5.058 O15  TXX 88  
TXX C57  C57  C 0 1 N N N 121.496 81.466 123.814 3.379   1.936  -4.443 C57  TXX 89  
TXX C58  C58  C 0 1 N N N 123.616 77.333 121.903 -3.227  2.684  -3.236 C58  TXX 90  
TXX N14  N14  N 0 1 N N N 124.189 77.662 120.804 -2.819  2.173  -2.142 N14  TXX 91  
TXX C59  C59  C 0 1 N N N 122.176 77.289 122.190 -2.463  2.492  -4.522 C59  TXX 92  
TXX C60  C60  C 0 1 N N R 123.362 78.041 119.643 -1.643  1.365  -1.908 C60  TXX 93  
TXX C61  C61  C 0 1 N N R 121.941 78.583 120.059 -0.917  1.024  -3.202 C61  TXX 94  
TXX C62  C62  C 0 1 N N N 121.320 77.484 120.947 -1.007  2.205  -4.163 C62  TXX 95  
TXX N15  N15  N 0 1 N N N 122.222 79.815 120.869 0.486   0.711  -2.973 N15  TXX 96  
TXX C63  C63  C 0 1 Y N N 124.556 76.990 123.054 -4.469  3.473  -3.247 C63  TXX 97  
TXX N16  N16  N 0 1 Y N N 124.416 75.896 123.742 -5.217  3.707  -2.210 N16  TXX 98  
TXX S5   S5   S 0 1 Y N N 125.831 77.952 123.463 -5.166  4.250  -4.663 S5   TXX 99  
TXX C64  C64  C 0 1 Y N N 125.338 75.768 124.689 -6.293  4.440  -2.426 C64  TXX 100 
TXX C65  C65  C 0 1 Y N N 126.368 76.878 124.658 -6.461  4.848  -3.720 C65  TXX 101 
TXX C66  C66  C 0 1 N N N 125.446 74.702 125.657 -7.241  4.793  -1.354 C66  TXX 102 
TXX O16  O16  O 0 1 N N N 124.689 74.185 126.207 -8.219  5.471  -1.605 O16  TXX 103 
TXX N17  N17  N 0 1 N N N 126.772 74.325 125.731 -7.024  4.365  -0.094 N17  TXX 104 
TXX C67  C67  C 0 1 N N N 127.404 73.041 126.321 -7.976  4.611  0.903  C67  TXX 105 
TXX C68  C68  C 0 1 N N N 126.941 72.297 127.304 -8.538  3.591  1.556  C68  TXX 106 
TXX C69  C69  C 0 1 N N N 128.594 72.552 125.760 -8.358  5.998  1.232  C69  TXX 107 
TXX O17  O17  O 0 1 N N N 129.074 73.351 124.999 -7.846  6.927  0.637  O17  TXX 108 
TXX N18  N18  N 0 1 N N N 128.987 71.412 125.995 -9.274  6.235  2.191  N18  TXX 109 
TXX C70  C70  C 0 1 N N N 130.105 70.667 125.517 -9.712  7.542  2.434  C70  TXX 110 
TXX C71  C71  C 0 1 N N N 130.840 71.109 124.516 -11.008 7.845  2.319  C71  TXX 111 
TXX C72  C72  C 0 1 N N N 130.544 69.588 126.417 -8.742  8.587  2.815  C72  TXX 112 
TXX N19  N19  N 0 1 N N N 131.705 68.951 126.154 -9.164  9.845  3.048  N19  TXX 113 
TXX O18  O18  O 0 1 N N N 129.872 69.286 127.357 -7.562  8.312  2.920  O18  TXX 114 
TXX H3   H3   H 0 1 N N N 118.234 79.617 117.035 -3.144  -2.718 -5.652 H3   TXX 115 
TXX HN2  HN2  H 0 1 N N N 122.604 79.631 115.659 -4.446  -4.121 -4.312 HN2  TXX 116 
TXX H5   H5   H 0 1 N N N 121.495 80.663 113.134 -5.534  -4.112 -1.554 H5   TXX 117 
TXX H7   H7   H 0 1 N N N 121.891 82.591 114.809 -7.310  -5.574 -2.509 H7   TXX 118 
TXX HO3  HO3  H 0 1 N N N 122.585 83.777 112.928 -6.108  -6.550 -4.271 HO3  TXX 119 
TXX H8   H8   H 0 1 N N N 124.818 82.468 113.978 -6.768  -3.023 -4.095 H8   TXX 120 
TXX H8A  H8A  H 0 1 N N N 124.042 83.357 115.333 -8.345  -3.834 -3.941 H8A  TXX 121 
TXX H8B  H8B  H 0 1 N N N 124.283 81.580 115.445 -7.574  -3.108 -2.510 H8B  TXX 122 
TXX H9   H9   H 0 1 N N N 125.840 78.075 110.441 -4.389  -9.570 -0.903 H9   TXX 123 
TXX H10  H10  H 0 1 N N N 123.956 77.151 112.433 -6.248  -7.233 -1.760 H10  TXX 124 
TXX H10A H10A H 0 0 N N N 122.915 77.821 111.132 -5.758  -8.514 -2.895 H10A TXX 125 
TXX H10B H10B H 0 0 N N N 124.057 76.482 110.769 -6.799  -8.907 -1.505 H10B TXX 126 
TXX HN3  HN3  H 0 1 N N N 123.381 81.108 111.672 -4.056  -5.477 -0.239 HN3  TXX 127 
TXX H12  H12  H 0 1 N N N 128.985 81.310 110.870 -2.604  -9.106 3.737  H12  TXX 128 
TXX H12A H12A H 0 0 N N N 128.722 81.802 109.211 -1.159  -9.707 2.861  H12A TXX 129 
TXX H15  H15  H 0 1 N N N 126.705 83.008 109.748 -0.643  -7.668 1.991  H15  TXX 130 
TXX H16  H16  H 0 1 N N N 128.641 85.581 112.772 -1.004  -5.517 5.799  H16  TXX 131 
TXX HN5  HN5  H 0 1 N N N 126.353 83.624 112.764 -1.381  -4.918 2.945  HN5  TXX 132 
TXX H18  H18  H 0 1 N N N 127.465 86.687 115.569 1.064   -3.311 3.584  H18  TXX 133 
TXX H18A H18A H 0 0 N N N 128.298 87.569 114.244 2.443   -4.434 3.514  H18A TXX 134 
TXX H18B H18B H 0 0 N N N 126.631 88.035 114.724 0.912   -4.855 2.711  H18B TXX 135 
TXX HO5  HO5  H 0 1 N N N 125.629 85.510 115.020 2.212   -6.555 4.791  HO5  TXX 136 
TXX H19  H19  H 0 1 N N N 125.922 86.178 111.608 1.128   -3.322 6.133  H19  TXX 137 
TXX H20  H20  H 0 1 N N N 125.092 88.183 113.438 1.555   -6.103 7.314  H20  TXX 138 
TXX H20A H20A H 0 0 N N N 125.744 88.956 111.953 1.497   -4.567 8.212  H20A TXX 139 
TXX H20B H20B H 0 0 N N N 124.441 87.726 111.827 0.033   -5.185 7.409  H20B TXX 140 
TXX HO6  HO6  H 0 1 N N N 127.548 87.543 110.781 3.317   -5.210 5.865  HO6  TXX 141 
TXX H23  H23  H 0 1 N N N 130.597 83.175 116.938 -2.211  -0.471 6.498  H23  TXX 142 
TXX H26  H26  H 0 1 N N N 124.665 77.822 117.090 0.004   3.674  -1.865 H26  TXX 143 
TXX H28  H28  H 0 1 N N N 126.564 82.173 119.669 -0.307  2.262  3.320  H28  TXX 144 
TXX HN8  HN8  H 0 1 N N N 126.008 83.351 117.040 -0.431  -0.464 2.238  HN8  TXX 145 
TXX H29  H29  H 0 1 N N N 124.196 82.659 120.186 1.742   1.612  4.157  H29  TXX 146 
TXX H30  H30  H 0 1 N N N 125.434 84.446 121.035 2.178   -0.018 1.623  H30  TXX 147 
TXX H30A H30A H 0 0 N N N 126.268 84.739 119.471 3.322   0.105  2.981  H30A TXX 148 
TXX H30B H30B H 0 0 N N N 124.600 85.354 119.729 1.726   -0.645 3.226  H30B TXX 149 
TXX H33  H33  H 0 1 N N N 120.031 82.645 117.694 4.524   5.688  3.908  H33  TXX 150 
TXX H35  H35  H 0 1 N N N 123.084 86.764 115.170 7.775   1.173  2.360  H35  TXX 151 
TXX HO10 HO10 H 0 0 N N N 123.052 86.072 112.742 5.694   0.584  1.357  HO10 TXX 152 
TXX HO11 HO11 H 0 0 N N N 117.931 81.675 115.711 5.450   7.227  4.379  HO11 TXX 153 
TXX H38  H38  H 0 1 N N N 117.981 83.443 114.834 7.969   6.591  3.082  H38  TXX 154 
TXX H39  H39  H 0 1 N N N 121.911 87.715 112.982 7.892   2.917  -0.138 H39  TXX 155 
TXX H40  H40  H 0 1 N N N 117.073 84.330 117.551 8.443   5.286  5.137  H40  TXX 156 
TXX H40A H40A H 0 0 N N N 117.792 85.563 116.460 8.202   7.008  5.516  H40A TXX 157 
TXX H40B H40B H 0 0 N N N 116.356 84.622 115.930 6.903   5.834  5.841  H40B TXX 158 
TXX H41  H41  H 0 1 N N N 118.671 85.185 113.721 9.259   4.870  2.914  H41  TXX 159 
TXX H42  H42  H 0 1 N N N 119.507 87.059 112.645 10.247  3.450  1.264  H42  TXX 160 
TXX HN10 HN10 H 0 0 N N N 120.373 89.020 114.372 9.960   1.932  -0.429 HN10 TXX 161 
TXX H43  H43  H 0 1 N N N 123.009 88.886 114.550 7.815   -0.043 -0.442 H43  TXX 162 
TXX H45  H45  H 0 1 N N N 122.909 91.245 115.500 7.512   2.185  -1.622 H45  TXX 163 
TXX H46  H46  H 0 1 N N N 119.941 90.925 115.141 8.043   0.165  -3.785 H46  TXX 164 
TXX H46A H46A H 0 0 N N N 120.802 90.741 116.745 6.875   -0.263 -2.512 H46A TXX 165 
TXX H47  H47  H 0 1 N N N 122.090 92.180 113.438 9.921   2.631  -2.003 H47  TXX 166 
TXX H47A H47A H 0 0 N N N 122.988 90.665 113.088 10.000  1.249  -3.121 H47A TXX 167 
TXX H47B H47B H 0 0 N N N 121.191 90.672 113.056 9.014   2.672  -3.533 H47B TXX 168 
TXX H48  H48  H 0 1 N N N 120.772 93.025 117.043 5.744   0.840  -4.423 H48  TXX 169 
TXX H48A H48A H 0 0 N N N 121.670 93.252 115.504 5.627   1.834  -2.951 H48A TXX 170 
TXX H48B H48B H 0 0 N N N 119.874 93.216 115.499 6.795   2.263  -4.224 H48B TXX 171 
TXX HN11 HN11 H 0 0 N N N 120.834 87.891 116.942 10.321  -1.184 -3.065 HN11 TXX 172 
TXX H49  H49  H 0 1 N N N 123.018 87.302 118.737 9.039   -3.051 -3.280 H49  TXX 173 
TXX H51  H51  H 0 1 N N N 121.764 88.364 120.753 7.119   -1.660 -1.375 H51  TXX 174 
TXX H51A H51A H 0 0 N N N 122.656 89.506 119.692 6.838   -3.227 -2.171 H51A TXX 175 
TXX H51B H51B H 0 0 N N N 120.872 89.353 119.548 8.177   -3.045 -1.012 H51B TXX 176 
TXX HN12 HN12 H 0 0 N N N 122.022 86.025 120.539 6.005   -1.204 -3.216 HN12 TXX 177 
TXX H53  H53  H 0 1 N N N 118.762 83.633 120.777 6.995   -2.203 -6.484 H53  TXX 178 
TXX H53A H53A H 0 0 N N N 118.494 85.171 119.671 5.336   -1.755 -7.222 H53A TXX 179 
TXX HN13 HN13 H 0 0 N N N 119.803 82.607 121.869 3.866   -1.015 -3.160 HN13 TXX 180 
TXX H55  H55  H 0 1 N N N 122.722 81.962 122.174 2.963   0.977  -2.580 H55  TXX 181 
TXX H57  H57  H 0 1 N N N 121.453 80.386 124.017 3.349   1.707  -5.508 H57  TXX 182 
TXX H57A H57A H 0 0 N N N 122.345 81.907 124.357 2.750   2.802  -4.239 H57A TXX 183 
TXX H57B H57B H 0 0 N N N 120.561 81.939 124.148 4.405   2.153  -4.147 H57B TXX 184 
TXX H59  H59  H 0 1 N N N 121.939 76.306 122.624 -2.884  1.658  -5.082 H59  TXX 185 
TXX H59A H59A H 0 0 N N N 121.949 78.113 122.883 -2.524  3.404  -5.119 H59A TXX 186 
TXX H60  H60  H 0 1 N N N 123.093 77.176 119.019 -2.023  0.395  -1.503 H60  TXX 187 
TXX H62  H62  H 0 1 N N N 121.273 76.541 120.383 -0.453  1.972  -5.074 H62  TXX 188 
TXX H62A H62A H 0 0 N N N 120.305 77.785 121.245 -0.567  3.086  -3.697 H62A TXX 189 
TXX HN15 HN15 H 0 0 N N N 123.139 80.215 120.862 0.779   0.599  -2.048 HN15 TXX 190 
TXX H65  H65  H 0 1 N N N 127.255 76.966 125.267 -7.278  5.453  -4.086 H65  TXX 191 
TXX HN17 HN17 H 0 0 N N N 127.422 74.980 125.345 -6.209  3.886  0.121  HN17 TXX 192 
TXX H68  H68  H 0 1 N N N 127.612 71.469 127.480 -9.209  3.782  2.380  H68  TXX 193 
TXX H68A H68A H 0 0 N N N 126.029 72.486 127.851 -8.322  2.575  1.260  H68A TXX 194 
TXX HN18 HN18 H 0 0 N N N 128.414 70.912 126.645 -9.630  5.499  2.714  HN18 TXX 195 
TXX H71  H71  H 0 1 N N N 131.632 70.405 124.307 -11.358 8.830  2.586  H71  TXX 196 
TXX H71A H71A H 0 0 N N N 130.675 72.035 123.985 -11.705 7.103  1.959  H71A TXX 197 
TXX HN19 HN19 H 0 0 N N N 131.849 68.255 126.857 -10.105 10.065 2.965  HN19 TXX 198 
TXX HN1A HN1A H 0 0 N N N 132.317 69.143 125.387 -8.526  10.532 3.299  HN1A TXX 199 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TXX C1  N1   DOUB Y N 1   
TXX C1  S1   SING Y N 2   
TXX C1  C61  SING N N 3   
TXX N1  C2   SING Y N 4   
TXX S1  C3   SING Y N 5   
TXX C2  C3   DOUB Y N 6   
TXX C2  C4   SING N N 7   
TXX C4  O1   DOUB N N 8   
TXX C4  N2   SING N N 9   
TXX N2  C5   SING N N 10  
TXX C5  C6   SING N N 11  
TXX C5  C7   SING N N 12  
TXX C6  O2   DOUB N N 13  
TXX C6  N3   SING N N 14  
TXX C7  O3   SING N N 15  
TXX C7  C8   SING N N 16  
TXX C9  C10  SING N N 17  
TXX C9  C11  DOUB N N 18  
TXX C11 N3   SING N N 19  
TXX C11 C13  SING N N 20  
TXX S2  C12  SING N N 21  
TXX S2  C13  SING N N 22  
TXX C12 C15  SING N N 23  
TXX O4  C14  DOUB N N 24  
TXX C13 N4   DOUB N N 25  
TXX C14 C15  SING N Z 26  
TXX C14 N5   SING N N 27  
TXX N4  C15  SING N N 28  
TXX C16 N5   SING N N 29  
TXX C16 C17  SING N N 30  
TXX C16 C21  SING N N 31  
TXX C17 C18  SING N N 32  
TXX C17 O5   SING N N 33  
TXX C17 C19  SING N N 34  
TXX C19 C20  SING N N 35  
TXX C19 O6   SING N N 36  
TXX C21 N6   DOUB N N 37  
TXX C21 S3   SING N N 38  
TXX N6  C22  SING N N 39  
TXX S3  C23  SING N N 40  
TXX C22 C23  DOUB N N 41  
TXX C22 C24  SING N N 42  
TXX C24 O7   DOUB N N 43  
TXX C24 N8   SING N N 44  
TXX C25 N7   SING N N 45  
TXX C25 C26  DOUB N N 46  
TXX C25 C60  SING N N 47  
TXX N7  C27  DOUB N N 48  
TXX C26 S4   SING N N 49  
TXX C27 S4   SING N N 50  
TXX C27 C28  SING N N 51  
TXX C28 N8   SING N N 52  
TXX C28 C29  SING N N 53  
TXX C29 C30  SING N N 54  
TXX C29 O8   SING N N 55  
TXX O8  C31  SING N N 56  
TXX O9  C31  DOUB N N 57  
TXX C31 C32  SING N N 58  
TXX C32 N9   DOUB N N 59  
TXX C32 C33  SING N N 60  
TXX N9  C34  SING N N 61  
TXX C33 C36  DOUB N N 62  
TXX C34 C35  SING N N 63  
TXX C34 C37  DOUB Y N 64  
TXX C35 O10  SING Y N 65  
TXX C35 C39  SING Y N 66  
TXX C36 C37  SING Y N 67  
TXX C36 C38  SING Y N 68  
TXX O11 C38  SING N N 69  
TXX C37 C41  SING N N 70  
TXX C38 C40  SING N N 71  
TXX C39 C42  SING N N 72  
TXX C39 N10  SING Y N 73  
TXX C41 C42  DOUB Y N 74  
TXX N10 C43  SING N N 75  
TXX C43 C44  SING Y N 76  
TXX C43 C45  SING Y N 77  
TXX C44 O12  DOUB N N 78  
TXX C44 N11  SING Y N 79  
TXX C45 C46  SING N N 80  
TXX C45 C47  SING N N 81  
TXX C46 C48  SING N N 82  
TXX N11 C49  SING N N 83  
TXX C49 C50  SING N N 84  
TXX C49 C51  SING N N 85  
TXX C50 O13  DOUB N N 86  
TXX C50 N12  SING N N 87  
TXX N12 C52  SING N N 88  
TXX C52 C53  DOUB N N 89  
TXX C52 C54  SING N N 90  
TXX C54 O14  DOUB N N 91  
TXX C54 N13  SING N N 92  
TXX N13 C55  SING N N 93  
TXX C55 C56  SING Y N 94  
TXX C55 C57  SING Y N 95  
TXX C56 O15  DOUB Y N 96  
TXX C56 N15  SING Y N 97  
TXX C58 N14  DOUB N N 98  
TXX C58 C59  SING N N 99  
TXX C58 C63  SING Y N 100 
TXX N14 C60  SING N N 101 
TXX C59 C62  SING N N 102 
TXX C60 C61  SING N N 103 
TXX C61 C62  SING N N 104 
TXX C61 N15  SING Y N 105 
TXX C63 N16  DOUB N N 106 
TXX C63 S5   SING N N 107 
TXX N16 C64  SING N N 108 
TXX S5  C65  SING N N 109 
TXX C64 C65  DOUB N N 110 
TXX C64 C66  SING N N 111 
TXX C66 O16  DOUB N N 112 
TXX C66 N17  SING N N 113 
TXX N17 C67  SING N N 114 
TXX C67 C68  DOUB N N 115 
TXX C67 C69  SING N N 116 
TXX C69 O17  DOUB N N 117 
TXX C69 N18  SING N N 118 
TXX N18 C70  SING N N 119 
TXX C70 C71  DOUB N N 120 
TXX C70 C72  SING N N 121 
TXX C72 N19  SING N N 122 
TXX C72 O18  DOUB N N 123 
TXX C3  H3   SING N N 124 
TXX N2  HN2  SING N N 125 
TXX C5  H5   SING N N 126 
TXX C7  H7   SING N N 127 
TXX O3  HO3  SING N N 128 
TXX C8  H8   SING N N 129 
TXX C8  H8A  SING N N 130 
TXX C8  H8B  SING N N 131 
TXX C9  H9   SING N N 132 
TXX C10 H10  SING N N 133 
TXX C10 H10A SING N N 134 
TXX C10 H10B SING N N 135 
TXX N3  HN3  SING N N 136 
TXX C12 H12  SING N N 137 
TXX C12 H12A SING N N 138 
TXX C15 H15  SING N N 139 
TXX C16 H16  SING N N 140 
TXX N5  HN5  SING N N 141 
TXX C18 H18  SING N N 142 
TXX C18 H18A SING N N 143 
TXX C18 H18B SING N N 144 
TXX O5  HO5  SING N N 145 
TXX C19 H19  SING N N 146 
TXX C20 H20  SING N N 147 
TXX C20 H20A SING N N 148 
TXX C20 H20B SING N N 149 
TXX O6  HO6  SING N N 150 
TXX C23 H23  SING N N 151 
TXX C26 H26  SING N N 152 
TXX C28 H28  SING N N 153 
TXX N8  HN8  SING N N 154 
TXX C29 H29  SING N N 155 
TXX C30 H30  SING N N 156 
TXX C30 H30A SING N N 157 
TXX C30 H30B SING N N 158 
TXX C33 H33  SING N N 159 
TXX C35 H35  SING N N 160 
TXX O10 HO10 SING N N 161 
TXX O11 HO11 SING N N 162 
TXX C38 H38  SING N N 163 
TXX C39 H39  SING N N 164 
TXX C40 H40  SING N N 165 
TXX C40 H40A SING N N 166 
TXX C40 H40B SING N N 167 
TXX C41 H41  SING N N 168 
TXX C42 H42  SING N N 169 
TXX N10 HN10 SING N N 170 
TXX C43 H43  SING N N 171 
TXX C45 H45  SING N N 172 
TXX C46 H46  SING N N 173 
TXX C46 H46A SING N N 174 
TXX C47 H47  SING N N 175 
TXX C47 H47A SING N N 176 
TXX C47 H47B SING N N 177 
TXX C48 H48  SING N N 178 
TXX C48 H48A SING N N 179 
TXX C48 H48B SING N N 180 
TXX N11 HN11 SING N N 181 
TXX C49 H49  SING Y N 182 
TXX C51 H51  SING Y N 183 
TXX C51 H51A SING Y N 184 
TXX C51 H51B SING Y N 185 
TXX N12 HN12 SING Y N 186 
TXX C53 H53  SING N N 187 
TXX C53 H53A SING N N 188 
TXX N13 HN13 SING N N 189 
TXX C55 H55  SING N N 190 
TXX C57 H57  SING N N 191 
TXX C57 H57A SING N N 192 
TXX C57 H57B SING N N 193 
TXX C59 H59  SING N N 194 
TXX C59 H59A SING N N 195 
TXX C60 H60  SING N N 196 
TXX C62 H62  SING N N 197 
TXX C62 H62A SING N N 198 
TXX N15 HN15 SING N N 199 
TXX C65 H65  SING N N 200 
TXX N17 HN17 SING N N 201 
TXX C68 H68  SING N N 202 
TXX C68 H68A SING N N 203 
TXX N18 HN18 SING N N 204 
TXX C71 H71  SING N N 205 
TXX C71 H71A SING N N 206 
TXX N19 HN19 SING N N 207 
TXX N19 HN1A SING N N 208 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TXX SMILES           ACDLabs              10.04 
O=C7NC5c1scc(n1)C%10N=C(c2nc(cs2)C(=O)NC(=C)/C(=O)NC(=C)/C(=O)N)CCC%10(NC(=O)C(NC(=O)C(=C)\NC(=O)C(NC(=O)C(NC4C=Cc3c(cc(nc3C4O)C(=O)OC5C)C(O)C)C(C)CC)C)C)c6scc(n6)C(=O)NC(C(=O)N\C(=C/C)C9=NC(C(=O)NC(c8nc7cs8)C(O)(C)C(O)C)CS9)C(O)C 
TXX InChI            InChI                1.02b 
;InChI=1/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1/f/h74-78,82,88-91H,73H2
;
TXX InChIKey         InChI                1.02b NSFFHOGKXHRQEW-AZVSQSQDDS 
TXX SMILES_CANONICAL CACTVS               3.341 
;CC[C@H](C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]4NC(=O)c5csc(n5)[C@@H](NC(=O)[C@H]6CSC(=N6)C(/NC(=O)[C@@H](NC(=O)c7csc(n7)[C@]8(CCC(=N[C@@H]8c9csc4n9)c%10scc(n%10)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)=C/C)[C@](C)(O)[C@@H](C)O)[C@H](C)O
;
TXX SMILES           CACTVS               3.341 
;CC[CH](C)[CH]1N[CH]2C=Cc3c(cc(nc3[CH]2O)C(=O)O[CH](C)[CH]4NC(=O)c5csc(n5)[CH](NC(=O)[CH]6CSC(=N6)C(NC(=O)[CH](NC(=O)c7csc(n7)[C]8(CCC(=N[CH]8c9csc4n9)c%10scc(n%10)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)[CH](C)NC(=O)C(=C)NC(=O)[CH](C)NC1=O)[CH](C)O)=CC)[C](C)(O)[CH](C)O)[CH](C)O
;
TXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C@@H]2c4csc(n4)[C@H]([C@H](OC(=O)c5cc(c6c(n5)[C@H]([C@H](N1)C=C6)O)[C@H](C)O)C)NC(=O)c7csc(n7)[C@@H](NC(=O)[C@H]8CSC(=N8)/C(=C/C)/NC(=O)[C@@H](NC(=O)c9csc3n9)[C@@H](C)O)[C@@](C)([C@@H](C)O)O)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C
;
TXX SMILES           "OpenEye OEToolkits" 1.5.0 
CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2c4csc(n4)C(C(OC(=O)c5cc(c6c(n5)C(C(N1)C=C6)O)C(C)O)C)NC(=O)c7csc(n7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)c9csc3n9)C(C)O)C(C)(C(C)O)O)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           TXX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;N-{1-[(1-carbamoylethenyl)carbamoyl]ethenyl}-2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,40S,46S,53S,59S)-18-[(1S,2R)-1,2-dihydroxy-1-methylpropyl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-37-[(1S)-1-methylpropyl]-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.23.9.3~29,35~.1~2,5~.1~12,15~.1~19,22~.1~54,57~.0~1,53~.0~32,60~]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide (non-preferred name)
;
# 
